CID 3040942

Brn 1675427

Structural Information

Molecular Formula
C24H32Cl2NO12P
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(N(CCCl)C(CCl)C2=CC=CC=C2)O)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C24H32Cl2NO12P/c1-14(28)34-13-20-21(35-15(2)29)22(36-16(3)30)23(37-17(4)31)24(38-20)39-40(32,33)27(11-10-25)19(12-26)18-8-6-5-7-9-18/h5-9,19-24H,10-13H2,1-4H3,(H,32,33)/t19?,20-,21-,22+,23-,24-/m1/s1
InChIKey
YLNJGYPPJARVPQ-PDYRQOBPSA-N
Compound name
N-(2-chloroethyl)-N-(2-chloro-1-phenylethyl)-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphosphonamidic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

627.10394 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.11122 220.5
[M+Na]+ 650.09316 221.6
[M-H]- 626.09666 237.1
[M+NH4]+ 645.13776 244.1
[M+K]+ 666.06710 225.2
[M+H-H2O]+ 610.10120 212.8
[M+HCOO]- 672.10214 243.5
[M+CH3COO]- 686.11779 261.4
[M+Na-2H]- 648.07861 215.1
[M]+ 627.10339 231.0
[M]- 627.10449 231.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.